LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160187.034626825 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_405512056662_006#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -34346.739 -34346.739 -34691.2 -34691.2 333.15 333.15 160187.03 160187.03 2296.8425 2296.8425 1000 -33972.473 -33972.473 -34330.182 -34330.182 345.96252 345.96252 160799.11 160799.11 345.73182 345.73182 Loop time of 11.9631 on 1 procs for 1000 steps with 8000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.590 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.38 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.31896 | 0.31896 | 0.31896 | 0.0 | 2.67 Other | | 0.03285 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -33972.473 -33972.473 -34330.182 -34330.182 345.96252 345.96252 160799.11 160799.11 345.73182 345.73182 2000 -34008.718 -34008.718 -34337.021 -34337.021 317.52254 317.52254 160927.94 160927.94 -746.67246 -746.67246 Loop time of 12.0303 on 1 procs for 1000 steps with 8000 atoms Performance: 7.182 ns/day, 3.342 hours/ns, 83.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.35 Output | 6.68e-05 | 6.68e-05 | 6.68e-05 | 0.0 | 0.00 Modify | 0.28702 | 0.28702 | 0.28702 | 0.0 | 2.39 Other | | 0.03024 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275714.0 ave 275714 max 275714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275714 Ave neighs/atom = 34.464250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -34008.718 -34008.718 -34337.021 -34337.021 317.52254 317.52254 160927.94 160927.94 -746.67246 -746.67246 3000 -33994.597 -33994.597 -34337.999 -34337.999 332.12594 332.12594 160860.16 160860.16 -341.27651 -341.27651 Loop time of 11.9394 on 1 procs for 1000 steps with 8000 atoms Performance: 7.237 ns/day, 3.317 hours/ns, 83.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.33 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.27955 | 0.27955 | 0.27955 | 0.0 | 2.34 Other | | 0.02943 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275206.0 ave 275206 max 275206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275206 Ave neighs/atom = 34.400750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -33994.597 -33994.597 -34337.999 -34337.999 332.12594 332.12594 160860.16 160860.16 -341.27651 -341.27651 4000 -33997.426 -33997.426 -34341.416 -34341.416 332.69469 332.69469 160775.45 160775.45 263.49318 263.49318 Loop time of 11.7717 on 1 procs for 1000 steps with 8000 atoms Performance: 7.340 ns/day, 3.270 hours/ns, 84.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 0.33 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.27721 | 0.27721 | 0.27721 | 0.0 | 2.35 Other | | 0.02911 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275396.0 ave 275396 max 275396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275396 Ave neighs/atom = 34.424500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -33997.426 -33997.426 -34341.416 -34341.416 332.69469 332.69469 160775.45 160775.45 263.49318 263.49318 5000 -33998.925 -33998.925 -34344.242 -34344.242 333.97856 333.97856 160765.61 160765.61 329.72368 329.72368 Loop time of 11.759 on 1 procs for 1000 steps with 8000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 0.34 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 2.36 Other | | 0.02897 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275492.0 ave 275492 max 275492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275492 Ave neighs/atom = 34.436500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.200121890526, Press = -265.571529425141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -33998.925 -33998.925 -34344.242 -34344.242 333.97856 333.97856 160765.61 160765.61 329.72368 329.72368 6000 -33993.202 -33993.202 -34352.226 -34352.226 347.2346 347.2346 160901.62 160901.62 -491.42044 -491.42044 Loop time of 11.8476 on 1 procs for 1000 steps with 8000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039689 | 0.039689 | 0.039689 | 0.0 | 0.33 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28485 | 0.28485 | 0.28485 | 0.0 | 2.40 Other | | 0.02948 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275406.0 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 34.425750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697536857703, Press = -31.7420399091757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -33993.202 -33993.202 -34352.226 -34352.226 347.2346 347.2346 160901.62 160901.62 -491.42044 -491.42044 7000 -34003.997 -34003.997 -34354.107 -34354.107 338.61351 338.61351 160871.11 160871.11 -308.80674 -308.80674 Loop time of 11.7056 on 1 procs for 1000 steps with 8000 atoms Performance: 7.381 ns/day, 3.252 hours/ns, 85.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.355 | 11.355 | 11.355 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28222 | 0.28222 | 0.28222 | 0.0 | 2.41 Other | | 0.02893 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275042.0 ave 275042 max 275042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275042 Ave neighs/atom = 34.380250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063384109257, Press = -2.06425942690733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -34003.997 -34003.997 -34354.107 -34354.107 338.61351 338.61351 160871.11 160871.11 -308.80674 -308.80674 8000 -33994.874 -33994.874 -34341.244 -34341.244 334.9967 334.9967 160679.96 160679.96 876.17481 876.17481 Loop time of 11.6048 on 1 procs for 1000 steps with 8000 atoms Performance: 7.445 ns/day, 3.224 hours/ns, 86.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27986 | 0.27986 | 0.27986 | 0.0 | 2.41 Other | | 0.0287 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274996.0 ave 274996 max 274996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274996 Ave neighs/atom = 34.374500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130332296884, Press = 1.92350877013974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -33994.874 -33994.874 -34341.244 -34341.244 334.9967 334.9967 160679.96 160679.96 876.17481 876.17481 9000 -34001.151 -34001.151 -34350.611 -34350.611 337.98478 337.98478 160660.56 160660.56 932.89379 932.89379 Loop time of 11.5466 on 1 procs for 1000 steps with 8000 atoms Performance: 7.483 ns/day, 3.207 hours/ns, 86.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27869 | 0.27869 | 0.27869 | 0.0 | 2.41 Other | | 0.02857 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275618.0 ave 275618 max 275618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275618 Ave neighs/atom = 34.452250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073589806796, Press = -7.68042837736041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -34001.151 -34001.151 -34350.611 -34350.611 337.98478 337.98478 160660.56 160660.56 932.89379 932.89379 10000 -33995.151 -33995.151 -34346.637 -34346.637 339.94436 339.94436 160855.14 160855.14 -189.80463 -189.80463 Loop time of 11.4435 on 1 procs for 1000 steps with 8000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038637 | 0.038637 | 0.038637 | 0.0 | 0.34 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27727 | 0.27727 | 0.27727 | 0.0 | 2.42 Other | | 0.02845 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275536.0 ave 275536 max 275536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275536 Ave neighs/atom = 34.442000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121278216706, Press = -5.76610011127517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -33995.151 -33995.151 -34346.637 -34346.637 339.94436 339.94436 160855.14 160855.14 -189.80463 -189.80463 11000 -33995.086 -33995.086 -34335.999 -34335.999 329.71842 329.71842 160895.1 160895.1 -460.70876 -460.70876 Loop time of 11.6483 on 1 procs for 1000 steps with 8000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.298 | 11.298 | 11.298 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28177 | 0.28177 | 0.28177 | 0.0 | 2.42 Other | | 0.02888 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275288.0 ave 275288 max 275288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275288 Ave neighs/atom = 34.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024467906981, Press = -3.36833417052257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -33995.086 -33995.086 -34335.999 -34335.999 329.71842 329.71842 160895.1 160895.1 -460.70876 -460.70876 12000 -33999.506 -33999.506 -34346.499 -34346.499 335.59824 335.59824 160822 160822 -53.155665 -53.155665 Loop time of 11.2779 on 1 procs for 1000 steps with 8000 atoms Performance: 7.661 ns/day, 3.133 hours/ns, 88.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040284 | 0.040284 | 0.040284 | 0.0 | 0.36 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.27405 | 0.27405 | 0.27405 | 0.0 | 2.43 Other | | 0.02813 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275576.0 ave 275576 max 275576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275576 Ave neighs/atom = 34.447000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.241177449023, Press = -1.13657579933597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -33999.506 -33999.506 -34346.499 -34346.499 335.59824 335.59824 160822 160822 -53.155665 -53.155665 13000 -33998.224 -33998.224 -34342.346 -34342.346 332.82137 332.82137 160772.79 160772.79 183.82172 183.82172 Loop time of 11.2565 on 1 procs for 1000 steps with 8000 atoms Performance: 7.676 ns/day, 3.127 hours/ns, 88.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP ts MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.146 | 11.146 | 11.146 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039611 | 0.039611 | 0.039611 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2831 | 0.2831 | 0.2831 | 0.0 | 2.46 Other | | 0.02964 | | | 0.26 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958.0 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.369750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206293954414, Press = -6.03453397982647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -34038.284 -34038.284 -34362.638 -34362.638 313.70364 313.70364 160834.94 160834.94 -406.91513 -406.91513 14000 -34033.209 -34033.209 -34353.444 -34353.444 309.71922 309.71922 160772.51 160772.51 47.522302 47.522302 Loop time of 11.3511 on 1 procs for 1000 steps with 8000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.34 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27691 | 0.27691 | 0.27691 | 0.0 | 2.44 Other | | 0.02851 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958.0 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.369750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.195885195764, Press = -4.70209517192049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -34033.209 -34033.209 -34353.444 -34353.444 309.71922 309.71922 160772.51 160772.51 47.522302 47.522302 15000 -34043.159 -34043.159 -34360.373 -34360.373 306.79749 306.79749 160816.09 160816.09 -274.04438 -274.04438 Loop time of 11.3531 on 1 procs for 1000 steps with 8000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.34 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27633 | 0.27633 | 0.27633 | 0.0 | 2.43 Other | | 0.02848 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275248.0 ave 275248 max 275248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275248 Ave neighs/atom = 34.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316586583784, Press = -3.4308160350813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -34043.159 -34043.159 -34360.373 -34360.373 306.79749 306.79749 160816.09 160816.09 -274.04438 -274.04438 16000 -34035.118 -34035.118 -34364.755 -34364.755 318.81224 318.81224 160796.98 160796.98 -63.86413 -63.86413 Loop time of 11.027 on 1 procs for 1000 steps with 8000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.69 | 10.69 | 10.69 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.35 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2708 | 0.2708 | 0.2708 | 0.0 | 2.46 Other | | 0.0277 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275084.0 ave 275084 max 275084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275084 Ave neighs/atom = 34.385500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364592311614, Press = -2.43761733147845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -34035.118 -34035.118 -34364.755 -34364.755 318.81224 318.81224 160796.98 160796.98 -63.86413 -63.86413 17000 -34044.438 -34044.438 -34364.387 -34364.387 309.44317 309.44317 160806.86 160806.86 -187.65052 -187.65052 Loop time of 10.794 on 1 procs for 1000 steps with 8000 atoms Performance: 8.004 ns/day, 2.998 hours/ns, 92.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26749 | 0.26749 | 0.26749 | 0.0 | 2.48 Other | | 0.0272 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274930.0 ave 274930 max 274930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274930 Ave neighs/atom = 34.366250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341087532246, Press = -2.02235879323897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -34044.438 -34044.438 -34364.387 -34364.387 309.44317 309.44317 160806.86 160806.86 -187.65052 -187.65052 18000 -34035.738 -34035.738 -34366.731 -34366.731 320.1248 320.1248 160843.41 160843.41 -328.73047 -328.73047 Loop time of 11.1404 on 1 procs for 1000 steps with 8000 atoms Performance: 7.756 ns/day, 3.095 hours/ns, 89.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.8 | 10.8 | 10.8 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038448 | 0.038448 | 0.038448 | 0.0 | 0.35 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27406 | 0.27406 | 0.27406 | 0.0 | 2.46 Other | | 0.02818 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274986.0 ave 274986 max 274986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274986 Ave neighs/atom = 34.373250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227360278703, Press = -1.11151850033636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -34035.738 -34035.738 -34366.731 -34366.731 320.1248 320.1248 160843.41 160843.41 -328.73047 -328.73047 19000 -34033.294 -34033.294 -34362.825 -34362.825 318.71035 318.71035 160848.48 160848.48 -341.2856 -341.2856 Loop time of 10.8445 on 1 procs for 1000 steps with 8000 atoms Performance: 7.967 ns/day, 3.012 hours/ns, 92.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26771 | 0.26771 | 0.26771 | 0.0 | 2.47 Other | | 0.02719 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274896.0 ave 274896 max 274896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274896 Ave neighs/atom = 34.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233352982745, Press = -0.5402208688619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -34033.294 -34033.294 -34362.825 -34362.825 318.71035 318.71035 160848.48 160848.48 -341.2856 -341.2856 20000 -34039.651 -34039.651 -34361.529 -34361.529 311.30826 311.30826 160781.72 160781.72 1.4483617 1.4483617 Loop time of 10.5771 on 1 procs for 1000 steps with 8000 atoms Performance: 8.169 ns/day, 2.938 hours/ns, 94.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036449 | 0.036449 | 0.036449 | 0.0 | 0.34 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.26247 | 0.26247 | 0.26247 | 0.0 | 2.48 Other | | 0.02625 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274894.0 ave 274894 max 274894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274894 Ave neighs/atom = 34.361750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246348022071, Press = -1.46398936455419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -34039.651 -34039.651 -34361.529 -34361.529 311.30826 311.30826 160781.72 160781.72 1.4483617 1.4483617 21000 -34036.427 -34036.427 -34361.323 -34361.323 314.22674 314.22674 160768.5 160768.5 107.97837 107.97837 Loop time of 10.6869 on 1 procs for 1000 steps with 8000 atoms Performance: 8.085 ns/day, 2.969 hours/ns, 93.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.36 | 10.36 | 10.36 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26375 | 0.26375 | 0.26375 | 0.0 | 2.47 Other | | 0.02648 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275030.0 ave 275030 max 275030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275030 Ave neighs/atom = 34.378750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369307475177, Press = -2.15034939531347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -34036.427 -34036.427 -34361.323 -34361.323 314.22674 314.22674 160768.5 160768.5 107.97837 107.97837 22000 -34042.743 -34042.743 -34367.13 -34367.13 313.73554 313.73554 160779.82 160779.82 40.782901 40.782901 Loop time of 10.6911 on 1 procs for 1000 steps with 8000 atoms Performance: 8.081 ns/day, 2.970 hours/ns, 93.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.26465 | 0.26465 | 0.26465 | 0.0 | 2.48 Other | | 0.02657 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936.0 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 34.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334720939038, Press = -1.4211717274381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -34042.743 -34042.743 -34367.13 -34367.13 313.73554 313.73554 160779.82 160779.82 40.782901 40.782901 23000 -34043.709 -34043.709 -34370.188 -34370.188 315.75861 315.75861 160681.41 160681.41 619.09624 619.09624 Loop time of 10.4672 on 1 procs for 1000 steps with 8000 atoms Performance: 8.254 ns/day, 2.908 hours/ns, 95.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.144 | 10.144 | 10.144 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036416 | 0.036416 | 0.036416 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2606 | 0.2606 | 0.2606 | 0.0 | 2.49 Other | | 0.026 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274908.0 ave 274908 max 274908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274908 Ave neighs/atom = 34.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308368747259, Press = -1.54788337566062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -34043.709 -34043.709 -34370.188 -34370.188 315.75861 315.75861 160681.41 160681.41 619.09624 619.09624 24000 -34040.608 -34040.608 -34359.65 -34359.65 308.56586 308.56586 160688.93 160688.93 548.09587 548.09587 Loop time of 10.5659 on 1 procs for 1000 steps with 8000 atoms Performance: 8.177 ns/day, 2.935 hours/ns, 94.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 0.35 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.26243 | 0.26243 | 0.26243 | 0.0 | 2.48 Other | | 0.02615 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274926.0 ave 274926 max 274926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274926 Ave neighs/atom = 34.365750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214401744624, Press = -1.27843673422645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -34040.608 -34040.608 -34359.65 -34359.65 308.56586 308.56586 160688.93 160688.93 548.09587 548.09587 25000 -34033.92 -34033.92 -34360.059 -34360.059 315.4294 315.4294 160616.72 160616.72 1029.3326 1029.3326 Loop time of 10.7474 on 1 procs for 1000 steps with 8000 atoms Performance: 8.039 ns/day, 2.985 hours/ns, 93.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26522 | 0.26522 | 0.26522 | 0.0 | 2.47 Other | | 0.02656 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275206.0 ave 275206 max 275206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275206 Ave neighs/atom = 34.400750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236672946571, Press = -1.20513026783172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -34033.92 -34033.92 -34360.059 -34360.059 315.4294 315.4294 160616.72 160616.72 1029.3326 1029.3326 26000 -34041.603 -34041.603 -34370.76 -34370.76 318.34824 318.34824 160611.16 160611.16 1117.2396 1117.2396 Loop time of 10.5427 on 1 procs for 1000 steps with 8000 atoms Performance: 8.195 ns/day, 2.929 hours/ns, 94.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.219 | 10.219 | 10.219 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036273 | 0.036273 | 0.036273 | 0.0 | 0.34 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.26197 | 0.26197 | 0.26197 | 0.0 | 2.48 Other | | 0.02591 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275386.0 ave 275386 max 275386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275386 Ave neighs/atom = 34.423250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264609655095, Press = -1.49681858135292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -34041.603 -34041.603 -34370.76 -34370.76 318.34824 318.34824 160611.16 160611.16 1117.2396 1117.2396 27000 -34040.84 -34040.84 -34358.691 -34358.691 307.41299 307.41299 160724.66 160724.66 340.67165 340.67165 Loop time of 10.6308 on 1 procs for 1000 steps with 8000 atoms Performance: 8.127 ns/day, 2.953 hours/ns, 94.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 0.34 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26349 | 0.26349 | 0.26349 | 0.0 | 2.48 Other | | 0.02645 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274854.0 ave 274854 max 274854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274854 Ave neighs/atom = 34.356750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284291646688, Press = -1.80340251505586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -34040.84 -34040.84 -34358.691 -34358.691 307.41299 307.41299 160724.66 160724.66 340.67165 340.67165 28000 -34032.498 -34032.498 -34354.497 -34354.497 311.42545 311.42545 160731.96 160731.96 331.46315 331.46315 Loop time of 10.5499 on 1 procs for 1000 steps with 8000 atoms Performance: 8.190 ns/day, 2.931 hours/ns, 94.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26211 | 0.26211 | 0.26211 | 0.0 | 2.48 Other | | 0.02611 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275172.0 ave 275172 max 275172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275172 Ave neighs/atom = 34.396500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341098310682, Press = -1.84783960779181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -34032.498 -34032.498 -34354.497 -34354.497 311.42545 311.42545 160731.96 160731.96 331.46315 331.46315 29000 -34038.005 -34038.005 -34359.887 -34359.887 311.31253 311.31253 160721.71 160721.71 334.22706 334.22706 Loop time of 10.3918 on 1 procs for 1000 steps with 8000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.071 | 10.071 | 10.071 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036291 | 0.036291 | 0.036291 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25889 | 0.25889 | 0.25889 | 0.0 | 2.49 Other | | 0.02589 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275304.0 ave 275304 max 275304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275304 Ave neighs/atom = 34.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308862805509, Press = -2.03670780258526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -34038.005 -34038.005 -34359.887 -34359.887 311.31253 311.31253 160721.71 160721.71 334.22706 334.22706 30000 -34046.068 -34046.068 -34369.385 -34369.385 312.70014 312.70014 160661.95 160661.95 749.59924 749.59924 Loop time of 10.4431 on 1 procs for 1000 steps with 8000 atoms Performance: 8.273 ns/day, 2.901 hours/ns, 95.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25981 | 0.25981 | 0.25981 | 0.0 | 2.49 Other | | 0.02563 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275208.0 ave 275208 max 275208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275208 Ave neighs/atom = 34.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26979341305, Press = -2.70302219948295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -34046.068 -34046.068 -34369.385 -34369.385 312.70014 312.70014 160661.95 160661.95 749.59924 749.59924 31000 -34036.976 -34036.976 -34359.235 -34359.235 311.67661 311.67661 160759.53 160759.53 75.00454 75.00454 Loop time of 10.0836 on 1 procs for 1000 steps with 8000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7709 | 9.7709 | 9.7709 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036011 | 0.036011 | 0.036011 | 0.0 | 0.36 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25245 | 0.25245 | 0.25245 | 0.0 | 2.50 Other | | 0.02423 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274918.0 ave 274918 max 274918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274918 Ave neighs/atom = 34.364750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239451454742, Press = -2.32179492152252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -34036.976 -34036.976 -34359.235 -34359.235 311.67661 311.67661 160759.53 160759.53 75.00454 75.00454 32000 -34047.369 -34047.369 -34361.302 -34361.302 303.62446 303.62446 160762.6 160762.6 14.347599 14.347599 Loop time of 10.2654 on 1 procs for 1000 steps with 8000 atoms Performance: 8.417 ns/day, 2.851 hours/ns, 97.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9491 | 9.9491 | 9.9491 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.35 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.25597 | 0.25597 | 0.25597 | 0.0 | 2.49 Other | | 0.02465 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275356.0 ave 275356 max 275356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275356 Ave neighs/atom = 34.419500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191104128068, Press = -1.78637978276653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -34047.369 -34047.369 -34361.302 -34361.302 303.62446 303.62446 160762.6 160762.6 14.347599 14.347599 33000 -34036.919 -34036.919 -34363.386 -34363.386 315.74687 315.74687 160793.4 160793.4 -24.266595 -24.266595 Loop time of 9.93178 on 1 procs for 1000 steps with 8000 atoms Performance: 8.699 ns/day, 2.759 hours/ns, 100.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6228 | 9.6228 | 9.6228 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.24999 | 0.24999 | 0.24999 | 0.0 | 2.52 Other | | 0.02399 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275130.0 ave 275130 max 275130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275130 Ave neighs/atom = 34.391250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166189986604, Press = -1.4346480745604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -34036.919 -34036.919 -34363.386 -34363.386 315.74687 315.74687 160793.4 160793.4 -24.266595 -24.266595 34000 -34041.112 -34041.112 -34363.957 -34363.957 312.24406 312.24406 160859.72 160859.72 -515.37302 -515.37302 Loop time of 10.1275 on 1 procs for 1000 steps with 8000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8123 | 9.8123 | 9.8123 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25522 | 0.25522 | 0.25522 | 0.0 | 2.52 Other | | 0.02454 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274976.0 ave 274976 max 274976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274976 Ave neighs/atom = 34.372000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139980344294, Press = -1.56965317132019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -34041.112 -34041.112 -34363.957 -34363.957 312.24406 312.24406 160859.72 160859.72 -515.37302 -515.37302 35000 -34033.811 -34033.811 -34361.536 -34361.536 316.96423 316.96423 160901.2 160901.2 -638.25907 -638.25907 Loop time of 10.0957 on 1 procs for 1000 steps with 8000 atoms Performance: 8.558 ns/day, 2.804 hours/ns, 99.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7838 | 9.7838 | 9.7838 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 2.50 Other | | 0.02416 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274964.0 ave 274964 max 274964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274964 Ave neighs/atom = 34.370500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149218169664, Press = -1.49218603175117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -34033.811 -34033.811 -34361.536 -34361.536 316.96423 316.96423 160901.2 160901.2 -638.25907 -638.25907 36000 -34042.398 -34042.398 -34360.857 -34360.857 308.00139 308.00139 160972.01 160972.01 -1245.7087 -1245.7087 Loop time of 10.2204 on 1 procs for 1000 steps with 8000 atoms Performance: 8.454 ns/day, 2.839 hours/ns, 97.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.906 | 9.906 | 9.906 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035299 | 0.035299 | 0.035299 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 2.49 Other | | 0.02447 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800.0 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170357715772, Press = -1.47842196478922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -34042.398 -34042.398 -34360.857 -34360.857 308.00139 308.00139 160972.01 160972.01 -1245.7087 -1245.7087 37000 -34032.526 -34032.526 -34360.314 -34360.314 317.02378 317.02378 160901.18 160901.18 -680.45747 -680.45747 Loop time of 10.0554 on 1 procs for 1000 steps with 8000 atoms Performance: 8.592 ns/day, 2.793 hours/ns, 99.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7441 | 9.7441 | 9.7441 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035534 | 0.035534 | 0.035534 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25157 | 0.25157 | 0.25157 | 0.0 | 2.50 Other | | 0.0241 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924.0 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.365500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205635250947, Press = -1.02810374054508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -34032.526 -34032.526 -34360.314 -34360.314 317.02378 317.02378 160901.18 160901.18 -680.45747 -680.45747 38000 -34042.478 -34042.478 -34366.069 -34366.069 312.96439 312.96439 160794.39 160794.39 -63.21671 -63.21671 Loop time of 10.0661 on 1 procs for 1000 steps with 8000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7546 | 9.7546 | 9.7546 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 2.50 Other | | 0.02422 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828.0 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 34.353500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216259111715, Press = -0.932067006036467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -34042.478 -34042.478 -34366.069 -34366.069 312.96439 312.96439 160794.39 160794.39 -63.21671 -63.21671 39000 -34045.936 -34045.936 -34364.437 -34364.437 308.04252 308.04252 160843.42 160843.42 -455.75789 -455.75789 Loop time of 10.293 on 1 procs for 1000 steps with 8000 atoms Performance: 8.394 ns/day, 2.859 hours/ns, 97.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9761 | 9.9761 | 9.9761 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.35 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25651 | 0.25651 | 0.25651 | 0.0 | 2.49 Other | | 0.02477 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274874.0 ave 274874 max 274874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274874 Ave neighs/atom = 34.359250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20512149253, Press = -1.02941601937703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -34045.936 -34045.936 -34364.437 -34364.437 308.04252 308.04252 160843.42 160843.42 -455.75789 -455.75789 40000 -34038.741 -34038.741 -34366.529 -34366.529 317.02453 317.02453 160861.1 160861.1 -453.04905 -453.04905 Loop time of 10.0699 on 1 procs for 1000 steps with 8000 atoms Performance: 8.580 ns/day, 2.797 hours/ns, 99.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7573 | 9.7573 | 9.7573 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 2.51 Other | | 0.02433 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870.0 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.358750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164291710858, Press = -0.748545692378581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -34038.741 -34038.741 -34366.529 -34366.529 317.02453 317.02453 160861.1 160861.1 -453.04905 -453.04905 41000 -34040.773 -34040.773 -34364.312 -34364.312 312.91531 312.91531 160905.81 160905.81 -755.73483 -755.73483 Loop time of 10.1707 on 1 procs for 1000 steps with 8000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.856 | 9.856 | 9.856 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035639 | 0.035639 | 0.035639 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25446 | 0.25446 | 0.25446 | 0.0 | 2.50 Other | | 0.02455 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274814.0 ave 274814 max 274814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274814 Ave neighs/atom = 34.351750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14447622137, Press = -0.719657465440221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -34040.773 -34040.773 -34364.312 -34364.312 312.91531 312.91531 160905.81 160905.81 -755.73483 -755.73483 42000 -34038.928 -34038.928 -34361.745 -34361.745 312.21648 312.21648 160855.32 160855.32 -497.32715 -497.32715 Loop time of 10.137 on 1 procs for 1000 steps with 8000 atoms Performance: 8.523 ns/day, 2.816 hours/ns, 98.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8247 | 9.8247 | 9.8247 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 0.35 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.25289 | 0.25289 | 0.25289 | 0.0 | 2.49 Other | | 0.02418 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274906.0 ave 274906 max 274906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274906 Ave neighs/atom = 34.363250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176182073478, Press = -0.283031654192141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -34038.928 -34038.928 -34361.745 -34361.745 312.21648 312.21648 160855.32 160855.32 -497.32715 -497.32715 43000 -34037.524 -34037.524 -34361.386 -34361.386 313.22802 313.22802 160828 160828 -293.30815 -293.30815 Loop time of 10.0773 on 1 procs for 1000 steps with 8000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7656 | 9.7656 | 9.7656 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.35 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25234 | 0.25234 | 0.25234 | 0.0 | 2.50 Other | | 0.02428 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275032.0 ave 275032 max 275032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275032 Ave neighs/atom = 34.379000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152575077329, Press = -0.543198189481023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -34037.524 -34037.524 -34361.386 -34361.386 313.22802 313.22802 160828 160828 -293.30815 -293.30815 44000 -34043.817 -34043.817 -34369.252 -34369.252 314.74852 314.74852 160743.26 160743.26 201.04985 201.04985 Loop time of 10.1818 on 1 procs for 1000 steps with 8000 atoms Performance: 8.486 ns/day, 2.828 hours/ns, 98.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8679 | 9.8679 | 9.8679 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25401 | 0.25401 | 0.25401 | 0.0 | 2.49 Other | | 0.02449 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274908.0 ave 274908 max 274908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274908 Ave neighs/atom = 34.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.123056576973, Press = -0.644352231249838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -34043.817 -34043.817 -34369.252 -34369.252 314.74852 314.74852 160743.26 160743.26 201.04985 201.04985 45000 -34033.293 -34033.293 -34366.198 -34366.198 321.97383 321.97383 160742.84 160742.84 262.93223 262.93223 Loop time of 10.2569 on 1 procs for 1000 steps with 8000 atoms Performance: 8.424 ns/day, 2.849 hours/ns, 97.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9416 | 9.9416 | 9.9416 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25499 | 0.25499 | 0.25499 | 0.0 | 2.49 Other | | 0.02449 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828.0 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 34.353500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.134188128221, Press = -0.652800847010872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -34033.293 -34033.293 -34366.198 -34366.198 321.97383 321.97383 160742.84 160742.84 262.93223 262.93223 46000 -34041.623 -34041.623 -34363.239 -34363.239 311.05524 311.05524 160775.13 160775.13 20.952871 20.952871 Loop time of 10.1848 on 1 procs for 1000 steps with 8000 atoms Performance: 8.483 ns/day, 2.829 hours/ns, 98.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8708 | 9.8708 | 9.8708 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25425 | 0.25425 | 0.25425 | 0.0 | 2.50 Other | | 0.02436 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275158.0 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 34.394750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165212141144, Press = -0.706183417326815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -34041.623 -34041.623 -34363.239 -34363.239 311.05524 311.05524 160775.13 160775.13 20.952871 20.952871 47000 -34034.054 -34034.054 -34362.401 -34362.401 317.56458 317.56458 160711.37 160711.37 461.6064 461.6064 Loop time of 10.0153 on 1 procs for 1000 steps with 8000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7061 | 9.7061 | 9.7061 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 2.51 Other | | 0.02325 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274990.0 ave 274990 max 274990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274990 Ave neighs/atom = 34.373750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181770210293, Press = -0.688597337955199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -34034.054 -34034.054 -34362.401 -34362.401 317.56458 317.56458 160711.37 160711.37 461.6064 461.6064 48000 -34036.562 -34036.562 -34360.807 -34360.807 313.59777 313.59777 160690.6 160690.6 552.91447 552.91447 Loop time of 9.8375 on 1 procs for 1000 steps with 8000 atoms Performance: 8.783 ns/day, 2.733 hours/ns, 101.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5319 | 9.5319 | 9.5319 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24832 | 0.24832 | 0.24832 | 0.0 | 2.52 Other | | 0.02254 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275050.0 ave 275050 max 275050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275050 Ave neighs/atom = 34.381250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184378918333, Press = -0.738968448400881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -34036.562 -34036.562 -34360.807 -34360.807 313.59777 313.59777 160690.6 160690.6 552.91447 552.91447 49000 -34040.568 -34040.568 -34362.525 -34362.525 311.3847 311.3847 160639.72 160639.72 870.96529 870.96529 Loop time of 9.80556 on 1 procs for 1000 steps with 8000 atoms Performance: 8.811 ns/day, 2.724 hours/ns, 101.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.501 | 9.501 | 9.501 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034567 | 0.034567 | 0.034567 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24757 | 0.24757 | 0.24757 | 0.0 | 2.52 Other | | 0.02237 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275208.0 ave 275208 max 275208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275208 Ave neighs/atom = 34.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153262845855, Press = -0.784775927099227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -34040.568 -34040.568 -34362.525 -34362.525 311.3847 311.3847 160639.72 160639.72 870.96529 870.96529 50000 -34047.47 -34047.47 -34362.106 -34362.106 304.30387 304.30387 160642.66 160642.66 777.12554 777.12554 Loop time of 9.78602 on 1 procs for 1000 steps with 8000 atoms Performance: 8.829 ns/day, 2.718 hours/ns, 102.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.481 | 9.481 | 9.481 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 0.35 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.53 Other | | 0.02242 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275204.0 ave 275204 max 275204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275204 Ave neighs/atom = 34.400500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.142868492215, Press = -0.814556547658082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -34047.47 -34047.47 -34362.106 -34362.106 304.30387 304.30387 160642.66 160642.66 777.12554 777.12554 51000 -34035.037 -34035.037 -34360.339 -34360.339 314.61936 314.61936 160655.74 160655.74 804.35976 804.35976 Loop time of 9.81864 on 1 procs for 1000 steps with 8000 atoms Performance: 8.800 ns/day, 2.727 hours/ns, 101.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5137 | 9.5137 | 9.5137 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034492 | 0.034492 | 0.034492 | 0.0 | 0.35 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2478 | 0.2478 | 0.2478 | 0.0 | 2.52 Other | | 0.02257 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275242.0 ave 275242 max 275242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275242 Ave neighs/atom = 34.405250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121747747128, Press = -0.88347391209629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -34035.037 -34035.037 -34360.339 -34360.339 314.61936 314.61936 160655.74 160655.74 804.35976 804.35976 52000 -34044.199 -34044.199 -34368.339 -34368.339 313.49595 313.49595 160745.37 160745.37 180.38273 180.38273 Loop time of 9.82887 on 1 procs for 1000 steps with 8000 atoms Performance: 8.790 ns/day, 2.730 hours/ns, 101.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5238 | 9.5238 | 9.5238 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034685 | 0.034685 | 0.034685 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24794 | 0.24794 | 0.24794 | 0.0 | 2.52 Other | | 0.02244 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275194.0 ave 275194 max 275194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275194 Ave neighs/atom = 34.399250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112967036985, Press = -0.858802084368382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -34044.199 -34044.199 -34368.339 -34368.339 313.49595 313.49595 160745.37 160745.37 180.38273 180.38273 53000 -34042.202 -34042.202 -34363.101 -34363.101 310.36155 310.36155 160750.55 160750.55 178.82144 178.82144 Loop time of 9.82583 on 1 procs for 1000 steps with 8000 atoms Performance: 8.793 ns/day, 2.729 hours/ns, 101.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5202 | 9.5202 | 9.5202 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034697 | 0.034697 | 0.034697 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24828 | 0.24828 | 0.24828 | 0.0 | 2.53 Other | | 0.02262 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274926.0 ave 274926 max 274926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274926 Ave neighs/atom = 34.365750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.125700130893, Press = -0.790327810971324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -34042.202 -34042.202 -34363.101 -34363.101 310.36155 310.36155 160750.55 160750.55 178.82144 178.82144 54000 -34039.443 -34039.443 -34364.717 -34364.717 314.59359 314.59359 160770.38 160770.38 39.077364 39.077364 Loop time of 9.82984 on 1 procs for 1000 steps with 8000 atoms Performance: 8.790 ns/day, 2.731 hours/ns, 101.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5234 | 9.5234 | 9.5234 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.35 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 2.53 Other | | 0.02348 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275116.0 ave 275116 max 275116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275116 Ave neighs/atom = 34.389500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127687457444, Press = -0.75938475083554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -34039.443 -34039.443 -34364.717 -34364.717 314.59359 314.59359 160770.38 160770.38 39.077364 39.077364 55000 -34048.38 -34048.38 -34366.625 -34366.625 307.79529 307.79529 160844.37 160844.37 -492.10761 -492.10761 Loop time of 9.80971 on 1 procs for 1000 steps with 8000 atoms Performance: 8.808 ns/day, 2.725 hours/ns, 101.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5046 | 9.5046 | 9.5046 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034758 | 0.034758 | 0.034758 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 2.53 Other | | 0.02245 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275164.0 ave 275164 max 275164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275164 Ave neighs/atom = 34.395500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.101627335475, Press = -1.0960758524552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -34048.38 -34048.38 -34366.625 -34366.625 307.79529 307.79529 160844.37 160844.37 -492.10761 -492.10761 56000 -34041.128 -34041.128 -34362.488 -34362.488 310.80715 310.80715 160868.03 160868.03 -573.5167 -573.5167 Loop time of 9.83247 on 1 procs for 1000 steps with 8000 atoms Performance: 8.787 ns/day, 2.731 hours/ns, 101.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5279 | 9.5279 | 9.5279 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034557 | 0.034557 | 0.034557 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24762 | 0.24762 | 0.24762 | 0.0 | 2.52 Other | | 0.02235 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274796.0 ave 274796 max 274796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274796 Ave neighs/atom = 34.349500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111275322291, Press = -1.11270532259162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -34041.128 -34041.128 -34362.488 -34362.488 310.80715 310.80715 160868.03 160868.03 -573.5167 -573.5167 57000 -34038.89 -34038.89 -34363.909 -34363.909 314.34691 314.34691 160865.34 160865.34 -529.82057 -529.82057 Loop time of 9.85982 on 1 procs for 1000 steps with 8000 atoms Performance: 8.763 ns/day, 2.739 hours/ns, 101.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5545 | 9.5545 | 9.5545 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 2.52 Other | | 0.02258 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274872.0 ave 274872 max 274872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274872 Ave neighs/atom = 34.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128980631344, Press = -0.92045237631002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -34038.89 -34038.89 -34363.909 -34363.909 314.34691 314.34691 160865.34 160865.34 -529.82057 -529.82057 58000 -34043.583 -34043.583 -34363.942 -34363.942 309.83891 309.83891 160848.22 160848.22 -475.74168 -475.74168 Loop time of 9.83888 on 1 procs for 1000 steps with 8000 atoms Performance: 8.781 ns/day, 2.733 hours/ns, 101.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5338 | 9.5338 | 9.5338 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.35 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.24812 | 0.24812 | 0.24812 | 0.0 | 2.52 Other | | 0.0224 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274790.0 ave 274790 max 274790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274790 Ave neighs/atom = 34.348750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135428038891, Press = -0.889148900773533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -34043.583 -34043.583 -34363.942 -34363.942 309.83891 309.83891 160848.22 160848.22 -475.74168 -475.74168 59000 -34029.893 -34029.893 -34360.83 -34360.83 320.07063 320.07063 160856.42 160856.42 -459.31862 -459.31862 Loop time of 9.84518 on 1 procs for 1000 steps with 8000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5404 | 9.5404 | 9.5404 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034629 | 0.034629 | 0.034629 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24768 | 0.24768 | 0.24768 | 0.0 | 2.52 Other | | 0.02243 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275006.0 ave 275006 max 275006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275006 Ave neighs/atom = 34.375750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146523601769, Press = -0.603174030992795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -34029.893 -34029.893 -34360.83 -34360.83 320.07063 320.07063 160856.42 160856.42 -459.31862 -459.31862 60000 -34041.617 -34041.617 -34360.357 -34360.357 308.27358 308.27358 160826.17 160826.17 -359.38978 -359.38978 Loop time of 9.85806 on 1 procs for 1000 steps with 8000 atoms Performance: 8.764 ns/day, 2.738 hours/ns, 101.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5531 | 9.5531 | 9.5531 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.35 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24769 | 0.24769 | 0.24769 | 0.0 | 2.51 Other | | 0.02254 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275044.0 ave 275044 max 275044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275044 Ave neighs/atom = 34.380500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173830591338, Press = -0.59084098885698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -34041.617 -34041.617 -34360.357 -34360.357 308.27358 308.27358 160826.17 160826.17 -359.38978 -359.38978 61000 -34042.13 -34042.13 -34362.528 -34362.528 309.87793 309.87793 160892.77 160892.77 -757.28124 -757.28124 Loop time of 9.82689 on 1 procs for 1000 steps with 8000 atoms Performance: 8.792 ns/day, 2.730 hours/ns, 101.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5223 | 9.5223 | 9.5223 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034674 | 0.034674 | 0.034674 | 0.0 | 0.35 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 2.52 Other | | 0.02244 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275230.0 ave 275230 max 275230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275230 Ave neighs/atom = 34.403750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185219927119, Press = -0.550483104397649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -34042.13 -34042.13 -34362.528 -34362.528 309.87793 309.87793 160892.77 160892.77 -757.28124 -757.28124 62000 -34041.114 -34041.114 -34364.543 -34364.543 312.80857 312.80857 160925.53 160925.53 -957.96678 -957.96678 Loop time of 9.81531 on 1 procs for 1000 steps with 8000 atoms Performance: 8.803 ns/day, 2.726 hours/ns, 101.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5098 | 9.5098 | 9.5098 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034612 | 0.034612 | 0.034612 | 0.0 | 0.35 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24843 | 0.24843 | 0.24843 | 0.0 | 2.53 Other | | 0.02239 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275050.0 ave 275050 max 275050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275050 Ave neighs/atom = 34.381250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154955902219, Press = -0.454183872041959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -34041.114 -34041.114 -34364.543 -34364.543 312.80857 312.80857 160925.53 160925.53 -957.96678 -957.96678 63000 -34044.382 -34044.382 -34365.345 -34365.345 310.42384 310.42384 160899.85 160899.85 -778.87532 -778.87532 Loop time of 9.86863 on 1 procs for 1000 steps with 8000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5626 | 9.5626 | 9.5626 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24868 | 0.24868 | 0.24868 | 0.0 | 2.52 Other | | 0.02256 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275050.0 ave 275050 max 275050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275050 Ave neighs/atom = 34.381250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151435367096, Press = -0.353245969269018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -34044.382 -34044.382 -34365.345 -34365.345 310.42384 310.42384 160899.85 160899.85 -778.87532 -778.87532 64000 -34033.929 -34033.929 -34356.311 -34356.311 311.7958 311.7958 160817.41 160817.41 -284.85183 -284.85183 Loop time of 9.86464 on 1 procs for 1000 steps with 8000 atoms Performance: 8.759 ns/day, 2.740 hours/ns, 101.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5594 | 9.5594 | 9.5594 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24802 | 0.24802 | 0.24802 | 0.0 | 2.51 Other | | 0.02251 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870.0 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.358750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164682095257, Press = -0.497657926549294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -34033.929 -34033.929 -34356.311 -34356.311 311.7958 311.7958 160817.41 160817.41 -284.85183 -284.85183 65000 -34039.537 -34039.537 -34364.244 -34364.244 314.04431 314.04431 160780.69 160780.69 -16.99509 -16.99509 Loop time of 9.85482 on 1 procs for 1000 steps with 8000 atoms Performance: 8.767 ns/day, 2.737 hours/ns, 101.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5492 | 9.5492 | 9.5492 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2482 | 0.2482 | 0.2482 | 0.0 | 2.52 Other | | 0.02258 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275412.0 ave 275412 max 275412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275412 Ave neighs/atom = 34.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172894856612, Press = -0.514155590353842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -34039.537 -34039.537 -34364.244 -34364.244 314.04431 314.04431 160780.69 160780.69 -16.99509 -16.99509 66000 -34043.499 -34043.499 -34362.451 -34362.451 308.47861 308.47861 160744.24 160744.24 142.94163 142.94163 Loop time of 9.88317 on 1 procs for 1000 steps with 8000 atoms Performance: 8.742 ns/day, 2.745 hours/ns, 101.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5772 | 9.5772 | 9.5772 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03473 | 0.03473 | 0.03473 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2486 | 0.2486 | 0.2486 | 0.0 | 2.52 Other | | 0.02257 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275226.0 ave 275226 max 275226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275226 Ave neighs/atom = 34.403250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19593629143, Press = -0.383132579632486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -34043.499 -34043.499 -34362.451 -34362.451 308.47861 308.47861 160744.24 160744.24 142.94163 142.94163 67000 -34034.465 -34034.465 -34363.062 -34363.062 317.80695 317.80695 160748.69 160748.69 267.27188 267.27188 Loop time of 9.84136 on 1 procs for 1000 steps with 8000 atoms Performance: 8.779 ns/day, 2.734 hours/ns, 101.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5368 | 9.5368 | 9.5368 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.35 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24751 | 0.24751 | 0.24751 | 0.0 | 2.51 Other | | 0.02236 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275178.0 ave 275178 max 275178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275178 Ave neighs/atom = 34.397250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.200014454956, Press = -0.434301980168391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -34034.465 -34034.465 -34363.062 -34363.062 317.80695 317.80695 160748.69 160748.69 267.27188 267.27188 68000 -34043.43 -34043.43 -34367.255 -34367.255 313.19161 313.19161 160674.45 160674.45 633.52929 633.52929 Loop time of 9.82469 on 1 procs for 1000 steps with 8000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5201 | 9.5201 | 9.5201 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034506 | 0.034506 | 0.034506 | 0.0 | 0.35 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.24763 | 0.24763 | 0.24763 | 0.0 | 2.52 Other | | 0.02237 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275036.0 ave 275036 max 275036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275036 Ave neighs/atom = 34.379500 Neighbor list builds = 0 Dangerous builds = 0 160779.604833465 LAMMPS calculation completed